MMsINC Database Search


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MMsINC code: MMs02385331

Type: Neutral
Formula: C₁₂H₁₈O₇

SMILES:

o1c(C)c(cc1C(O)C(O)C(O)CO)C(OCC)=O

InChI:

InChI=1/C12H18O7/c1-3-18-12(17)7-4-9(19-6(7)2)11(16)10(15)8(14)5-13/h4,8,10-11,13-16H,3,5H2,1-2H3/t8-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1074 kcal/mol

Physical Properties
Molecular Weight: 274.269 g/mol	logS: -1.32218	SlogP: -0.39228	Reactive groups: 0

Topological Properties
Globularity: 0.056848	Sterimol/B1: 2.08463	Sterimol/B2: 3.19357	Sterimol/B3: 3.55273
Sterimol/B4: 8.32503	Sterimol/L: 15.7444

Surface and Volume Properties
Accessible surface: 519.864	Positive charged surface: 349.175	Negative charged surface: 170.689	Volume: 248.625
Hydrophobic surface: 301.719	Hydrophilic surface: 218.145

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.